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NCID-ZINC01630542

 MMsINC code: MMs02275746
Type: Ionized
Formula: C26H31N2O2+
SMILES:   O(C(=O)C1CC2(C([NH+](CCC2)Cc2ccccc2)c2c1[nH]c1c2cccc1)CC)C
InChI:   InChI=1/C26H30N2O2/c1-3-26-14-9-15-28(17-18-10-5-4-6-11-18)24(26)22-19-12-7-8-13-21(19)27-23(22)20(16-26)25(29)30-2/h4-8,10-13,20,24,27H,3,9,14-17H2,1-2H3/p+1/t20-,24-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.546 g/mol  logS: -5.45673  SlogP: 4.5065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.504272  Sterimol/B1: 2.66057  Sterimol/B2: 3.40037  Sterimol/B3: 8.12419
  Sterimol/B4: 10.0696  Sterimol/L: 14.7847 
 
 Surface and Volume Properties
  Accessible surface: 653.061  Positive charged surface: 458.271  Negative charged surface: 193.953  Volume: 414.125
  Hydrophobic surface: 594.998  Hydrophilic surface: 58.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02275745
NCID-ZINC01630542